6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one

C15H22BNO3 — CID 123830995

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
SMILESCC1(C)OB(C2=CC3CCC(=O)NC3C=C2)OC1(C)C
InChIInChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)11-6-7-12-10(9-11)5-8-13(18)17-12/h6-7,9-10,12H,5,8H2,1-4H3,(H,17,18)
InChIKeyJVTFKJSSWLRLOF-UHFFFAOYSA-N
MW275.16 g/mol
LogP2.01
Rot. Bonds1

About 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one (PubChem CID 123830995) has the molecular formula C15H22BNO3 and a molecular weight of 275.16 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
PubChem CID123830995
Molecular FormulaC15H22BNO3
Molecular Weight275.16 g/mol
Exact Mass275.17
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
SMILESCC1(C)OB(C2=CC3CCC(=O)NC3C=C2)OC1(C)C
InChIInChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)11-6-7-12-10(9-11)5-8-13(18)17-12/h6-7,9-10,12H,5,8H2,1-4H3,(H,17,18)
InChIKeyJVTFKJSSWLRLOF-UHFFFAOYSA-N
XLogP2.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
CID 171936694
(1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde
CID 176741842
(3aR,6aS)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 164886245
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 146806017
4,4,5,5-tetramethyl-2-[(3S)-3-methylcyclopenten-1-yl]-1,3,2-dioxaborolane
CID 164872405
(1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde
CID 174083976
4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-one
CID 177227780
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-6-carboxylic acid
CID 69116040
(1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one
CID 122205081
2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentane-1,3-dione
CID 135078656
2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one
CID 165466315
2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde
CID 144667568

Frequently Asked Questions

What is the IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one (CID 123830995) is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one.
What is the SMILES notation for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one is CC1(C)OB(C2=CC3CCC(=O)NC3C=C2)OC1(C)C.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one?
The InChIKey is JVTFKJSSWLRLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO3/c1-14(2)15(3,4)20-16(19-14)11-6-7-12-10(9-11)5-8-13(18)17-12/h6-7,9-10,12H,5,8H2,1-4H3,(H,17,18).
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one?
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one has a molecular weight of 275.16 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one is sourced from PubChem (CID 123830995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).